ethyl 2-[8-[3-ethyl-7-methoxy-3-(4-methoxyphenyl)-2,4-dihydrothiochromen-4-yl]octyl]-9,9,10,10,10-pentafluorodecanoate

C39H55F5O4S — CID 18546256

IUPACethyl 2-[8-[3-ethyl-7-methoxy-3-(4-methoxyphenyl)-2,4-dihydrothiochromen-4-yl]octyl]-9,9,10,10,10-pentafluorodecanoate
SMILESCCOC(=O)C(CCCCCCCCC1c2ccc(OC)cc2SCC1(CC)c1ccc(OC)cc1)CCCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C39H55F5O4S/c1-5-37(30-20-22-31(46-3)23-21-30)28-49-35-27-32(47-4)24-25-33(35)34(37)19-15-10-8-7-9-13-17-29(36(45)48-6-2)18-14-11-12-16-26-38(40,41)39(42,43)44/h20-25,27,29,34H,5-19,26,28H2,1-4H3
InChIKeyCRNLRZIBAFPRHX-UHFFFAOYSA-N
MW714.92 g/mol
LogP12.08
Rot. Bonds22

About ethyl 2-[8-[3-ethyl-7-methoxy-3-(4-methoxyphenyl)-2,4-dihydrothiochromen-4-yl]octyl]-9,9,10,10,10-pentafluorodecanoate

ethyl 2-[8-[3-ethyl-7-methoxy-3-(4-methoxyphenyl)-2,4-dihydrothiochromen-4-yl]octyl]-9,9,10,10,10-pentafluorodecanoate (PubChem CID 18546256) has the molecular formula C39H55F5O4S and a molecular weight of 714.92 g/mol. Its IUPAC name is ethyl 2-[8-[3-ethyl-7-methoxy-3-(4-methoxyphenyl)-2,4-dihydrothiochromen-4-yl]octyl]-9,9,10,10,10-pentafluorodecanoate.

Molecular Properties

Compound Nameethyl 2-[8-[3-ethyl-7-methoxy-3-(4-methoxyphenyl)-2,4-dihydrothiochromen-4-yl]octyl]-9,9,10,10,10-pentafluorodecanoate
PubChem CID18546256
Molecular FormulaC39H55F5O4S
Molecular Weight714.92 g/mol
Exact Mass714.37
IUPAC Nameethyl 2-[8-[3-ethyl-7-methoxy-3-(4-methoxyphenyl)-2,4-dihydrothiochromen-4-yl]octyl]-9,9,10,10,10-pentafluorodecanoate
SMILESCCOC(=O)C(CCCCCCCCC1c2ccc(OC)cc2SCC1(CC)c1ccc(OC)cc1)CCCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C39H55F5O4S/c1-5-37(30-20-22-31(46-3)23-21-30)28-49-35-27-32(47-4)24-25-33(35)34(37)19-15-10-8-7-9-13-17-29(36(45)48-6-2)18-14-11-12-16-26-38(40,41)39(42,43)44/h20-25,27,29,34H,5-19,26,28H2,1-4H3
InChIKeyCRNLRZIBAFPRHX-UHFFFAOYSA-N
XLogP12.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.92
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-[3-ethyl-7-methoxy-3-(4-methoxyphenyl)-2,4-dihydrothiochromen-4-yl]octyl]-9,9,10,10,10-pentafluorodecanoate?
The IUPAC name of ethyl 2-[8-[3-ethyl-7-methoxy-3-(4-methoxyphenyl)-2,4-dihydrothiochromen-4-yl]octyl]-9,9,10,10,10-pentafluorodecanoate (CID 18546256) is ethyl 2-[8-[3-ethyl-7-methoxy-3-(4-methoxyphenyl)-2,4-dihydrothiochromen-4-yl]octyl]-9,9,10,10,10-pentafluorodecanoate.
What is the SMILES notation for ethyl 2-[8-[3-ethyl-7-methoxy-3-(4-methoxyphenyl)-2,4-dihydrothiochromen-4-yl]octyl]-9,9,10,10,10-pentafluorodecanoate?
The canonical SMILES for ethyl 2-[8-[3-ethyl-7-methoxy-3-(4-methoxyphenyl)-2,4-dihydrothiochromen-4-yl]octyl]-9,9,10,10,10-pentafluorodecanoate is CCOC(=O)C(CCCCCCCCC1c2ccc(OC)cc2SCC1(CC)c1ccc(OC)cc1)CCCCCCC(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-[8-[3-ethyl-7-methoxy-3-(4-methoxyphenyl)-2,4-dihydrothiochromen-4-yl]octyl]-9,9,10,10,10-pentafluorodecanoate?
The InChIKey is CRNLRZIBAFPRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55F5O4S/c1-5-37(30-20-22-31(46-3)23-21-30)28-49-35-27-32(47-4)24-25-33(35)34(37)19-15-10-8-7-9-13-17-29(36(45)48-6-2)18-14-11-12-16-26-38(40,41)39(42,43)44/h20-25,27,29,34H,5-19,26,28H2,1-4H3.
What are the key properties of ethyl 2-[8-[3-ethyl-7-methoxy-3-(4-methoxyphenyl)-2,4-dihydrothiochromen-4-yl]octyl]-9,9,10,10,10-pentafluorodecanoate?
ethyl 2-[8-[3-ethyl-7-methoxy-3-(4-methoxyphenyl)-2,4-dihydrothiochromen-4-yl]octyl]-9,9,10,10,10-pentafluorodecanoate has a molecular weight of 714.92 g/mol, XLogP of 12.08, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-[3-ethyl-7-methoxy-3-(4-methoxyphenyl)-2,4-dihydrothiochromen-4-yl]octyl]-9,9,10,10,10-pentafluorodecanoate is sourced from PubChem (CID 18546256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).